1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone

C23H31O3SSi+ — CID 172826315

IUPAC1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone
SMILESCC(=O)[S+]1C(O)CC[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H31O3SSi/c1-18(24)27-19(15-16-22(27)25)17-26-28(23(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22,25H,15-17H2,1-4H3/q+1/t19-,22?,27?/m0/s1
InChIKeyUXICGBUPHPTIDZ-JIUXCQJLSA-N
MW415.65 g/mol
LogP3.21
Rot. Bonds5

About 1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone

1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone (PubChem CID 172826315) has the molecular formula C23H31O3SSi+ and a molecular weight of 415.65 g/mol. Its IUPAC name is 1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone
PubChem CID172826315
Molecular FormulaC23H31O3SSi+
Molecular Weight415.65 g/mol
Exact Mass415.18
IUPAC Name1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone
SMILESCC(=O)[S+]1C(O)CC[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H31O3SSi/c1-18(24)27-19(15-16-22(27)25)17-26-28(23(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22,25H,15-17H2,1-4H3/q+1/t19-,22?,27?/m0/s1
InChIKeyUXICGBUPHPTIDZ-JIUXCQJLSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.65
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxypyrrolidine-1-carboxylic acid
CID 175419157
trans-(1R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylidenecyclopentan-1-ol
CID 101065622
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylic acid
CID 22169739
trans-methyl (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxycyclopentane-1-carboxylate
CID 140825988
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 58011546
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
tert-butyl-[[(1S,2R)-2-methyl-5-propan-2-ylidenecyclopentyl]methoxy]-diphenylsilane
CID 52912480
(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 66663469

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone (CID 172826315) is 1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone is CC(=O)[S+]1C(O)CC[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone?
The InChIKey is UXICGBUPHPTIDZ-JIUXCQJLSA-N. The full InChI is InChI=1S/C23H31O3SSi/c1-18(24)27-19(15-16-22(27)25)17-26-28(23(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22,25H,15-17H2,1-4H3/q+1/t19-,22?,27?/m0/s1.
What are the key properties of 1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone?
1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone has a molecular weight of 415.65 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone is sourced from PubChem (CID 172826315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).